(4R)-2-amino-4-[1-[(2S)-butan-2-yl]-4-chloro-3-methylpyrazol-5-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C18H21ClN4O2 — CID 124876240

About (4R)-2-amino-4-[1-[(2S)-butan-2-yl]-4-chloro-3-methylpyrazol-5-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

(4R)-2-amino-4-[1-[(2S)-butan-2-yl]-4-chloro-3-methylpyrazol-5-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 124876240) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is (4R)-2-amino-4-[1-[(2S)-butan-2-yl]-4-chloro-3-methylpyrazol-5-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

• Compound Name: (4R)-2-amino-4-[1-[(2S)-butan-2-yl]-4-chloro-3-methylpyrazol-5-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
• PubChem CID: 124876240
• Molecular Formula: C18H21ClN4O2
• Molecular Weight: 360.85 g/mol
• Exact Mass: 360.14
• IUPAC Name: (4R)-2-amino-4-[1-[(2S)-butan-2-yl]-4-chloro-3-methylpyrazol-5-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
• SMILES: CC[C@H](C)n1nc(C)c(Cl)c1[C@@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2
• InChI: InChI=1S/C18H21ClN4O2/c1-4-9(2)23-17(16(19)10(3)22-23)14-11(8-20)18(21)25-13-7-5-6-12(24)15(13)14/h9,14H,4-7,21H2,1-3H3/t9-,14+/m0/s1
• InChIKey: MGXQOFHRCFNDRF-LKFCYVNXSA-N
• XLogP: 3.63
• TPSA: 93.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.85
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-[1-[(2S)-butan-2-yl]-4-chloro-3-methylpyrazol-5-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

The IUPAC name of (4R)-2-amino-4-[1-[(2S)-butan-2-yl]-4-chloro-3-methylpyrazol-5-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 124876240) is (4R)-2-amino-4-[1-[(2S)-butan-2-yl]-4-chloro-3-methylpyrazol-5-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

What is the SMILES notation for (4R)-2-amino-4-[1-[(2S)-butan-2-yl]-4-chloro-3-methylpyrazol-5-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

The canonical SMILES for (4R)-2-amino-4-[1-[(2S)-butan-2-yl]-4-chloro-3-methylpyrazol-5-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is CC[C@H](C)n1nc(C)c(Cl)c1[C@@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2.

What is the InChIKey of (4R)-2-amino-4-[1-[(2S)-butan-2-yl]-4-chloro-3-methylpyrazol-5-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

The InChIKey is MGXQOFHRCFNDRF-LKFCYVNXSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-4-9(2)23-17(16(19)10(3)22-23)14-11(8-20)18(21)25-13-7-5-6-12(24)15(13)14/h9,14H,4-7,21H2,1-3H3/t9-,14+/m0/s1.

What are the key properties of (4R)-2-amino-4-[1-[(2S)-butan-2-yl]-4-chloro-3-methylpyrazol-5-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

(4R)-2-amino-4-[1-[(2S)-butan-2-yl]-4-chloro-3-methylpyrazol-5-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 360.85 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-amino-4-[1-[(2S)-butan-2-yl]-4-chloro-3-methylpyrazol-5-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 124876240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).